REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2g9t_1_F DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTX TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCCLYCR CHIDHPNXXX FCDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.602 177.584 0.030 0.000 1.274 9 A CA 0.000 52.063 52.037 0.043 0.000 0.836 9 A CB 0.000 19.028 19.000 0.047 0.000 0.831 10 N N 1.307 120.016 118.700 0.015 0.000 2.142 10 N HA -0.063 4.677 4.740 0.000 0.000 0.186 10 N C 1.761 177.255 175.510 -0.028 0.000 1.023 10 N CA 1.737 54.777 53.050 -0.016 0.000 0.852 10 N CB -0.337 38.137 38.487 -0.022 0.000 0.998 10 N HN 0.463 nan 8.380 nan 0.000 0.424 11 S N 0.188 115.887 115.700 -0.001 0.000 2.383 11 S HA -0.090 4.380 4.470 0.000 0.000 0.229 11 S C 1.982 176.595 174.600 0.022 0.000 1.030 11 S CA 1.321 59.529 58.200 0.013 0.000 1.002 11 S CB -0.351 62.867 63.200 0.030 0.000 0.829 11 S HN 0.427 nan 8.310 nan 0.000 0.467 12 T N 1.962 116.528 114.554 0.020 0.000 2.674 12 T HA -0.062 4.288 4.350 0.000 0.000 0.265 12 T C 1.971 176.679 174.700 0.013 0.000 1.039 12 T CA 1.456 63.574 62.100 0.030 0.000 1.150 12 T CB -0.417 68.468 68.868 0.028 0.000 0.864 12 T HN 0.230 nan 8.240 nan 0.000 0.427 13 V N 1.597 121.468 119.914 -0.071 0.000 2.358 13 V HA -0.091 4.029 4.120 0.000 0.000 0.246 13 V C 2.516 178.544 176.094 -0.111 0.000 1.047 13 V CA 1.406 63.581 62.300 -0.207 0.000 1.035 13 V CB -0.816 30.741 31.823 -0.444 0.000 0.658 13 V HN 0.407 nan 8.190 nan 0.000 0.452 14 L N 0.077 121.228 121.223 -0.120 0.000 2.046 14 L HA -0.167 4.173 4.340 0.000 0.000 0.208 14 L C 2.756 179.571 176.870 -0.091 0.000 1.077 14 L CA 1.829 56.578 54.840 -0.151 0.000 0.747 14 L CB -0.682 41.289 42.059 -0.147 0.000 0.896 14 L HN 0.391 nan 8.230 nan 0.000 0.432 15 S N -0.235 115.476 115.700 0.018 0.000 2.368 15 S HA -0.234 4.236 4.470 0.000 0.000 0.225 15 S C 1.982 176.704 174.600 0.202 0.000 1.030 15 S CA 1.251 59.528 58.200 0.128 0.000 0.999 15 S CB -0.355 62.985 63.200 0.234 0.000 0.844 15 S HN 0.403 nan 8.310 nan 0.000 0.459 16 F N 2.025 121.987 119.950 0.021 0.000 2.069 16 F HA -0.140 4.387 4.527 0.000 0.000 0.298 16 F C 2.405 178.204 175.800 -0.002 0.000 1.113 16 F CA 1.571 59.590 58.000 0.032 0.000 1.214 16 F CB -1.083 37.903 39.000 -0.024 0.000 0.978 16 F HN 0.337 nan 8.300 nan 0.000 0.474 17 C N 0.495 119.636 119.300 -0.266 0.000 2.450 17 C HA 0.136 4.596 4.460 0.000 0.000 0.279 17 C C 3.134 177.922 174.990 -0.336 0.000 1.335 17 C CA 0.660 59.444 59.018 -0.390 0.000 1.749 17 C CB -1.849 25.717 27.740 -0.289 0.000 1.963 17 C HN 0.624 nan 8.230 nan 0.000 0.501 18 A N 0.294 122.899 122.820 -0.359 0.000 1.940 18 A HA -0.124 4.196 4.320 0.000 0.000 0.219 18 A C 1.691 178.908 177.584 -0.613 0.000 1.176 18 A CA 1.558 53.279 52.037 -0.525 0.000 0.631 18 A CB -0.707 17.859 19.000 -0.724 0.000 0.814 18 A HN 0.610 nan 8.150 nan 0.000 0.446 19 F N -0.243 119.653 119.950 -0.089 0.000 2.776 19 F HA 0.407 4.934 4.527 0.000 0.000 0.300 19 F C 1.530 177.273 175.800 -0.095 0.000 1.116 19 F CA -0.044 57.918 58.000 -0.064 0.000 1.375 19 F CB -0.007 38.977 39.000 -0.028 0.000 1.109 19 F HN 0.184 nan 8.300 nan 0.000 0.585 20 A N 0.618 123.385 122.820 -0.088 0.000 2.425 20 A HA 0.273 4.593 4.320 0.000 0.000 0.242 20 A C 1.533 179.079 177.584 -0.063 0.000 1.077 20 A CA 0.138 52.100 52.037 -0.125 0.000 0.781 20 A CB 0.313 19.135 19.000 -0.297 0.000 1.020 20 A HN 0.262 nan 8.150 nan 0.000 0.494 21 V N -1.386 118.507 119.914 -0.034 0.000 2.970 21 V HA 0.054 4.174 4.120 0.000 0.000 0.260 21 V C 0.453 176.536 176.094 -0.018 0.000 1.100 21 V CA 1.929 64.222 62.300 -0.012 0.000 1.122 21 V CB -0.531 31.292 31.823 0.000 0.000 0.721 21 V HN 0.763 nan 8.190 nan 0.000 0.483 22 D N -0.114 120.264 120.400 -0.035 0.000 2.364 22 D HA 0.351 4.991 4.640 0.000 0.000 0.251 22 D C -2.114 174.157 176.300 -0.048 0.000 1.282 22 D CA -1.855 52.135 54.000 -0.017 0.000 0.927 22 D CB 1.882 42.678 40.800 -0.005 0.000 1.267 22 D HN 0.068 nan 8.370 nan 0.000 0.531 23 P HA -0.147 nan 4.420 nan 0.000 0.216 23 P C 1.181 178.415 177.300 -0.109 0.000 1.153 23 P CA 1.576 64.598 63.100 -0.130 0.000 0.858 23 P CB 0.372 31.997 31.700 -0.126 0.000 0.789 24 A N -0.361 122.437 122.820 -0.035 0.000 1.930 24 A HA -0.207 4.113 4.320 0.000 0.000 0.217 24 A C 2.275 179.882 177.584 0.038 0.000 1.175 24 A CA 1.747 53.782 52.037 -0.003 0.000 0.627 24 A CB -1.102 17.934 19.000 0.060 0.000 0.815 24 A HN 0.140 nan 8.150 nan 0.000 0.443 25 K N -0.311 120.101 120.400 0.020 0.000 2.155 25 K HA -0.001 4.320 4.320 0.000 0.000 0.203 25 K C 2.105 178.726 176.600 0.035 0.000 1.052 25 K CA 1.025 57.326 56.287 0.024 0.000 0.948 25 K CB -0.285 32.223 32.500 0.014 0.000 0.728 25 K HN 0.349 nan 8.250 nan 0.000 0.448 26 A N 0.463 123.273 122.820 -0.016 0.000 1.902 26 A HA -0.200 4.120 4.320 0.000 0.000 0.217 26 A C 2.025 179.715 177.584 0.176 0.000 1.181 26 A CA 1.318 53.328 52.037 -0.045 0.000 0.623 26 A CB -0.884 17.858 19.000 -0.431 0.000 0.818 26 A HN 0.551 nan 8.150 nan 0.000 0.443 27 Y N 0.602 120.894 120.300 -0.013 0.000 2.293 27 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 27 Y C 2.262 178.245 175.900 0.138 0.000 1.137 27 Y CA 1.805 59.940 58.100 0.058 0.000 1.202 27 Y CB -0.264 38.160 38.460 -0.060 0.000 0.990 27 Y HN 0.359 nan 8.280 nan 0.000 0.537 28 K N -0.052 120.369 120.400 0.036 0.000 2.001 28 K HA -0.170 4.150 4.320 0.000 0.000 0.208 28 K C 1.523 178.111 176.600 -0.020 0.000 1.048 28 K CA 1.920 58.175 56.287 -0.053 0.000 0.932 28 K CB -0.190 32.307 32.500 -0.005 0.000 0.715 28 K HN 0.211 nan 8.250 nan 0.000 0.437 29 D N -0.319 120.123 120.400 0.070 0.000 2.178 29 D HA -0.176 4.464 4.640 0.000 0.000 0.201 29 D C 1.651 178.020 176.300 0.114 0.000 0.980 29 D CA 0.884 54.937 54.000 0.089 0.000 0.842 29 D CB -0.334 40.550 40.800 0.139 0.000 0.948 29 D HN 0.341 nan 8.370 nan 0.000 0.472 30 Y N 1.457 121.790 120.300 0.056 0.000 2.145 30 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 30 Y C 2.098 177.941 175.900 -0.095 0.000 1.145 30 Y CA 1.324 59.437 58.100 0.022 0.000 1.148 30 Y CB -0.389 38.159 38.460 0.146 0.000 0.981 30 Y HN -0.110 nan 8.280 nan 0.000 0.507 31 L N 0.066 121.182 121.223 -0.177 0.000 2.017 31 L HA -0.229 4.111 4.340 0.000 0.000 0.208 31 L C 2.812 179.535 176.870 -0.244 0.000 1.073 31 L CA 1.271 55.919 54.840 -0.321 0.000 0.745 31 L CB -1.110 40.741 42.059 -0.347 0.000 0.894 31 L HN 0.389 nan 8.230 nan 0.000 0.432 32 A N -0.900 121.826 122.820 -0.157 0.000 2.019 32 A HA -0.151 4.169 4.320 0.000 0.000 0.219 32 A C 2.208 179.723 177.584 -0.116 0.000 1.164 32 A CA 1.785 53.756 52.037 -0.110 0.000 0.644 32 A CB -0.395 18.567 19.000 -0.064 0.000 0.805 32 A HN 0.392 nan 8.150 nan 0.000 0.449 33 S N -1.333 114.279 115.700 -0.148 0.000 2.660 33 S HA 0.385 4.855 4.470 0.000 0.000 0.227 33 S C 1.301 175.777 174.600 -0.206 0.000 0.948 33 S CA 0.647 58.759 58.200 -0.146 0.000 0.948 33 S CB -0.096 63.029 63.200 -0.125 0.000 0.779 33 S HN 1.539 nan 8.310 nan 0.000 0.487 34 G N 1.312 109.971 108.800 -0.235 0.000 2.159 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.256 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.256 34 G C 0.393 175.082 174.900 -0.351 0.000 0.977 34 G CA -0.292 44.667 45.100 -0.235 0.000 0.652 34 G HN 0.815 nan 8.290 nan 0.000 0.531 35 G N -0.613 107.784 108.800 -0.671 0.000 2.614 35 G HA2 0.425 4.385 3.960 0.000 0.000 0.239 35 G HA3 0.425 4.385 3.960 0.000 0.000 0.239 35 G C 0.213 174.812 174.900 -0.502 0.000 1.240 35 G CA 0.569 45.024 45.100 -1.075 0.000 0.842 35 G HN 0.675 nan 8.290 nan 0.000 0.584 36 Q N 1.206 120.940 119.800 -0.110 0.000 2.288 36 Q HA 0.236 4.576 4.340 0.000 0.000 0.254 36 Q C -2.201 173.975 176.000 0.293 0.000 0.932 36 Q CA -1.476 54.377 55.803 0.084 0.000 0.902 36 Q CB 0.987 29.784 28.738 0.100 0.000 1.203 36 Q HN 0.195 nan 8.270 nan 0.000 0.415 37 P HA 0.000 nan 4.420 nan 0.000 0.268 37 P C -0.656 176.781 177.300 0.228 0.000 1.208 37 P CA 0.194 63.467 63.100 0.288 0.000 0.777 37 P CB 0.467 32.259 31.700 0.153 0.000 0.875 38 I N 1.188 121.876 120.570 0.197 0.000 2.648 38 I HA 0.055 4.225 4.170 0.000 0.000 0.284 38 I C 1.415 177.529 176.117 -0.006 0.000 1.153 38 I CA 0.626 61.936 61.300 0.016 0.000 1.426 38 I CB 0.283 38.181 38.000 -0.170 0.000 1.381 38 I HN 0.453 nan 8.210 nan 0.000 0.571 39 T N 1.222 115.773 114.554 -0.005 0.000 2.819 39 T HA 0.392 4.742 4.350 0.000 0.000 0.271 39 T C 0.452 175.145 174.700 -0.011 0.000 0.986 39 T CA -0.706 61.393 62.100 -0.001 0.000 0.989 39 T CB 1.075 69.957 68.868 0.024 0.000 1.396 39 T HN 0.594 nan 8.240 nan 0.000 0.597 40 N N -1.020 117.690 118.700 0.017 0.000 2.776 40 N HA -0.136 4.604 4.740 0.000 0.000 0.249 40 N C -0.533 174.997 175.510 0.034 0.000 1.111 40 N CA 0.320 53.388 53.050 0.029 0.000 0.711 40 N CB -2.414 36.083 38.487 0.015 0.000 1.065 40 N HN 0.758 nan 8.380 nan 0.000 0.556 41 C N 0.531 119.855 119.300 0.041 0.000 2.536 41 C HA 0.481 4.941 4.460 0.000 0.000 0.396 41 C C 1.541 176.674 174.990 0.239 0.000 1.279 41 C CA -1.157 57.899 59.018 0.063 0.000 2.148 41 C CB 0.624 28.283 27.740 -0.135 0.000 2.584 41 C HN 0.276 nan 8.230 nan 0.000 0.579 42 V N 2.017 122.074 119.914 0.238 0.000 2.427 42 V HA 0.373 4.493 4.120 0.000 0.000 0.268 42 V C -0.084 176.158 176.094 0.246 0.000 1.046 42 V CA -0.287 62.137 62.300 0.207 0.000 0.970 42 V CB 0.231 32.137 31.823 0.137 0.000 1.001 42 V HN 0.873 nan 8.190 nan 0.000 0.476 43 K N 5.710 126.163 120.400 0.089 0.000 2.172 43 K HA 0.533 4.853 4.320 0.000 0.000 0.276 43 K C -0.294 176.229 176.600 -0.128 0.000 1.013 43 K CA -0.811 55.357 56.287 -0.198 0.000 0.913 43 K CB 0.998 33.348 32.500 -0.250 0.000 1.055 43 K HN 0.747 nan 8.250 nan 0.000 0.461 44 M N 4.141 123.634 119.600 -0.179 0.000 2.277 44 M HA 0.220 4.700 4.480 0.000 0.000 0.350 44 M C -0.458 175.762 176.300 -0.134 0.000 1.180 44 M CA -1.039 54.195 55.300 -0.111 0.000 1.103 44 M CB 0.691 33.222 32.600 -0.116 0.000 1.577 44 M HN 0.479 nan 8.290 nan 0.000 0.459 45 L N 4.916 126.080 121.223 -0.099 0.000 2.268 45 L HA 0.458 4.798 4.340 0.000 0.000 0.289 45 L C -0.457 176.355 176.870 -0.097 0.000 1.064 45 L CA 0.040 54.827 54.840 -0.089 0.000 0.824 45 L CB -0.044 41.978 42.059 -0.062 0.000 1.202 45 L HN 0.957 nan 8.230 nan 0.000 0.433 46 C N 0.404 119.644 119.300 -0.100 0.000 3.307 46 C HA 0.793 5.253 4.460 0.000 0.000 0.350 46 C C 0.719 175.665 174.990 -0.072 0.000 1.549 46 C CA -0.592 58.369 59.018 -0.095 0.000 1.396 46 C CB 1.158 28.827 27.740 -0.118 0.000 1.970 46 C HN 0.734 nan 8.230 nan 0.000 0.441 50 G N 0.754 109.548 108.800 -0.010 0.000 2.531 50 G HA2 0.499 4.459 3.960 0.000 0.000 0.313 50 G HA3 0.499 4.459 3.960 0.000 0.000 0.313 50 G C 1.186 176.089 174.900 0.004 0.000 1.238 50 G CA 0.022 45.117 45.100 -0.007 0.000 0.994 50 G HN 0.568 nan 8.290 nan 0.000 0.493 51 T N -3.195 111.363 114.554 0.006 0.000 2.897 51 T HA 0.107 4.457 4.350 0.000 0.000 0.271 51 T C 2.037 176.750 174.700 0.022 0.000 1.084 51 T CA 1.452 63.559 62.100 0.012 0.000 1.123 51 T CB -0.476 68.397 68.868 0.008 0.000 0.865 51 T HN 2.239 nan 8.240 nan 0.000 0.496 52 G N 0.731 109.549 108.800 0.029 0.000 2.168 52 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 52 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 52 G C -0.055 174.876 174.900 0.052 0.000 0.977 52 G CA 0.276 45.407 45.100 0.051 0.000 0.659 52 G HN 0.721 nan 8.290 nan 0.000 0.533 53 Q N -0.505 119.307 119.800 0.020 0.000 2.392 53 Q HA 0.496 4.836 4.340 0.000 0.000 0.262 53 Q C 1.821 177.797 176.000 -0.040 0.000 1.003 53 Q CA 0.233 56.021 55.803 -0.024 0.000 0.888 53 Q CB 0.887 29.606 28.738 -0.031 0.000 1.260 53 Q HN 0.523 nan 8.270 nan 0.000 0.435 54 A N 3.532 126.229 122.820 -0.204 0.000 1.877 54 A HA -0.063 4.257 4.320 0.000 0.000 0.216 54 A C 0.910 178.452 177.584 -0.069 0.000 1.186 54 A CA 1.179 53.023 52.037 -0.322 0.000 0.620 54 A CB 0.144 18.353 19.000 -1.318 0.000 0.822 54 A HN 0.677 nan 8.150 nan 0.000 0.443 55 I N 0.587 121.097 120.570 -0.101 0.000 2.468 55 I HA 0.338 4.508 4.170 0.000 0.000 0.285 55 I C -0.453 175.678 176.117 0.024 0.000 1.039 55 I CA -0.355 60.949 61.300 0.005 0.000 1.074 55 I CB 2.223 40.205 38.000 -0.031 0.000 1.228 55 I HN 0.279 nan 8.210 nan 0.000 0.436 56 T N 1.354 115.964 114.554 0.094 0.000 2.887 56 T HA 0.360 4.710 4.350 0.000 0.000 0.292 56 T C 0.782 175.589 174.700 0.177 0.000 1.087 56 T CA -0.652 61.512 62.100 0.107 0.000 1.009 56 T CB 1.966 70.895 68.868 0.101 0.000 1.203 56 T HN 0.301 nan 8.240 nan 0.000 0.518 57 V N -1.629 118.376 119.914 0.152 0.000 3.306 57 V HA 0.293 4.413 4.120 0.000 0.000 0.264 57 V C 0.761 177.050 176.094 0.325 0.000 1.149 57 V CA 1.072 63.483 62.300 0.185 0.000 1.143 57 V CB -1.540 30.342 31.823 0.099 0.000 0.767 57 V HN 1.252 nan 8.190 nan 0.000 0.476 58 T N -3.738 110.958 114.554 0.236 0.000 2.864 58 T HA 0.620 4.970 4.350 0.000 0.000 0.299 58 T C -3.386 171.222 174.700 -0.154 0.000 1.166 58 T CA -2.144 59.947 62.100 -0.014 0.000 1.007 58 T CB 1.756 70.591 68.868 -0.056 0.000 1.219 58 T HN 0.019 nan 8.240 nan 0.000 0.506 59 P HA 0.258 nan 4.420 nan 0.000 0.264 59 P C -0.006 177.229 177.300 -0.108 0.000 1.193 59 P CA 0.123 63.050 63.100 -0.288 0.000 0.763 59 P CB 0.291 31.773 31.700 -0.364 0.000 0.810 60 E N 1.297 121.482 120.200 -0.026 0.000 2.876 60 E HA 0.194 4.544 4.350 0.000 0.000 0.208 60 E C 0.059 176.663 176.600 0.007 0.000 0.981 60 E CA -0.391 56.005 56.400 -0.007 0.000 1.174 60 E CB 0.640 30.351 29.700 0.018 0.000 1.047 60 E HN 0.403 nan 8.360 nan 0.000 0.477 61 A N 2.149 124.967 122.820 -0.004 0.000 2.531 61 A HA 0.188 4.508 4.320 0.000 0.000 0.236 61 A C 0.679 178.263 177.584 0.001 0.000 1.062 61 A CA -0.140 51.900 52.037 0.005 0.000 0.760 61 A CB -0.003 18.982 19.000 -0.026 0.000 0.995 61 A HN 0.273 nan 8.150 nan 0.000 0.501 62 N N 1.581 120.292 118.700 0.017 0.000 2.593 62 N HA 0.312 5.052 4.740 0.000 0.000 0.304 62 N C 0.678 176.192 175.510 0.008 0.000 1.296 62 N CA -0.667 52.392 53.050 0.014 0.000 0.950 62 N CB 0.027 38.532 38.487 0.030 0.000 1.127 62 N HN 0.396 nan 8.380 nan 0.000 0.587 63 M N -0.536 119.069 119.600 0.009 0.000 2.460 63 M HA -0.004 4.476 4.480 0.000 0.000 0.263 63 M C -0.263 176.041 176.300 0.007 0.000 1.071 63 M CA 1.042 56.344 55.300 0.004 0.000 1.096 63 M CB -0.837 31.766 32.600 0.005 0.000 1.408 63 M HN 0.513 nan 8.290 nan 0.000 0.463 64 D N 0.477 120.889 120.400 0.021 0.000 2.368 64 D HA 0.173 4.813 4.640 0.000 0.000 0.218 64 D C 0.284 176.593 176.300 0.014 0.000 1.112 64 D CA 0.221 54.237 54.000 0.025 0.000 0.834 64 D CB 0.560 41.391 40.800 0.051 0.000 0.953 64 D HN 0.429 nan 8.370 nan 0.000 0.505 65 Q N -0.116 119.687 119.800 0.004 0.000 2.544 65 Q HA 0.445 4.785 4.340 0.000 0.000 0.291 65 Q C -0.626 175.353 176.000 -0.036 0.000 1.068 65 Q CA -0.913 54.885 55.803 -0.008 0.000 0.785 65 Q CB 2.268 31.024 28.738 0.029 0.000 1.481 65 Q HN -0.190 nan 8.270 nan 0.000 0.430 66 E N 0.432 120.606 120.200 -0.044 0.000 2.256 66 E HA 0.502 4.852 4.350 0.000 0.000 0.267 66 E C -1.249 175.258 176.600 -0.156 0.000 0.892 66 E CA -0.535 55.764 56.400 -0.167 0.000 0.775 66 E CB 2.325 31.875 29.700 -0.249 0.000 1.207 66 E HN 0.378 nan 8.360 nan 0.000 0.420 67 S N 1.614 117.148 115.700 -0.276 0.000 2.451 67 S HA 0.648 5.118 4.470 0.000 0.000 0.301 67 S C -0.857 173.567 174.600 -0.292 0.000 1.116 67 S CA -0.501 57.627 58.200 -0.119 0.000 1.093 67 S CB 0.270 63.423 63.200 -0.078 0.000 1.017 67 S HN 0.256 nan 8.310 nan 0.000 0.482 68 F N 0.693 120.714 119.950 0.119 0.000 2.577 68 F HA 0.564 5.091 4.527 0.000 0.000 0.318 68 F C 0.985 176.887 175.800 0.170 0.000 1.065 68 F CA -0.849 57.218 58.000 0.111 0.000 0.929 68 F CB 1.323 40.359 39.000 0.060 0.000 1.237 68 F HN 0.631 nan 8.300 nan 0.000 0.468 69 G N 0.800 109.799 108.800 0.333 0.000 2.365 69 G HA2 0.353 4.313 3.960 0.000 0.000 0.249 69 G HA3 0.353 4.313 3.960 0.000 0.000 0.249 69 G C 0.909 175.863 174.900 0.090 0.000 1.288 69 G CA 0.024 45.229 45.100 0.175 0.000 0.887 69 G HN 0.968 nan 8.290 nan 0.000 0.524 70 G N 2.538 111.311 108.800 -0.044 0.000 2.586 70 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 70 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 70 G C 2.077 176.973 174.900 -0.006 0.000 1.216 70 G CA 1.771 46.861 45.100 -0.016 0.000 0.786 70 G HN 1.063 nan 8.290 nan 0.000 0.583 71 A N 0.344 123.150 122.820 -0.024 0.000 1.978 71 A HA -0.031 4.289 4.320 0.000 0.000 0.220 71 A C 2.690 180.253 177.584 -0.035 0.000 1.170 71 A CA 2.362 54.389 52.037 -0.017 0.000 0.636 71 A CB -0.650 18.348 19.000 -0.003 0.000 0.810 71 A HN 0.352 nan 8.150 nan 0.000 0.448 72 S N -1.134 114.558 115.700 -0.013 0.000 2.400 72 S HA -0.195 4.275 4.470 0.000 0.000 0.232 72 S C 1.547 176.101 174.600 -0.077 0.000 1.025 72 S CA 1.532 59.719 58.200 -0.023 0.000 0.993 72 S CB -0.537 62.691 63.200 0.046 0.000 0.808 72 S HN 0.738 nan 8.310 nan 0.000 0.478 73 C N 0.466 119.724 119.300 -0.069 0.000 2.791 73 C HA 0.392 4.852 4.460 0.000 0.000 0.270 73 C C 1.226 176.143 174.990 -0.122 0.000 1.257 73 C CA -1.520 57.422 59.018 -0.126 0.000 1.699 73 C CB -1.604 26.071 27.740 -0.108 0.000 1.904 73 C HN 0.609 nan 8.230 nan 0.000 0.603 74 C N 1.709 120.945 119.300 -0.108 0.000 2.325 74 C HA 0.407 4.867 4.460 0.000 0.000 0.347 74 C C 1.786 176.615 174.990 -0.268 0.000 1.263 74 C CA -0.533 58.415 59.018 -0.116 0.000 1.806 74 C CB -1.121 26.613 27.740 -0.009 0.000 2.405 74 C HN 0.660 nan 8.230 nan 0.000 0.537 75 L N 6.050 127.018 121.223 -0.426 0.000 2.012 75 L HA -0.076 4.264 4.340 0.000 0.000 0.210 75 L C 1.766 178.222 176.870 -0.689 0.000 1.073 75 L CA 2.278 56.731 54.840 -0.645 0.000 0.748 75 L CB -0.764 40.794 42.059 -0.834 0.000 0.891 75 L HN 0.886 nan 8.230 nan 0.000 0.431 76 Y N -1.952 118.118 120.300 -0.384 0.000 2.242 76 Y HA -0.229 4.321 4.550 0.000 0.000 0.291 76 Y C 2.697 178.314 175.900 -0.472 0.000 1.137 76 Y CA 1.263 59.036 58.100 -0.545 0.000 1.181 76 Y CB -1.222 36.638 38.460 -1.000 0.000 0.989 76 Y HN 0.256 nan 8.280 nan 0.000 0.527 77 C N -0.098 119.071 119.300 -0.220 0.000 2.453 77 C HA -0.108 4.352 4.460 0.000 0.000 0.277 77 C C 2.695 177.474 174.990 -0.352 0.000 1.262 77 C CA 0.616 59.552 59.018 -0.138 0.000 1.718 77 C CB -0.752 26.972 27.740 -0.026 0.000 2.031 77 C HN 0.456 nan 8.230 nan 0.000 0.480 78 R N -0.041 120.250 120.500 -0.349 0.000 2.152 78 R HA -0.090 4.250 4.340 0.000 0.000 0.232 78 R C 1.741 177.752 176.300 -0.482 0.000 1.117 78 R CA 1.112 56.969 56.100 -0.404 0.000 0.981 78 R CB -0.808 29.303 30.300 -0.315 0.000 0.870 78 R HN 0.529 nan 8.270 nan 0.000 0.451 79 C N -0.655 118.392 119.300 -0.421 0.000 2.696 79 C HA 0.152 4.612 4.460 0.000 0.000 0.264 79 C C 0.351 175.232 174.990 -0.182 0.000 1.288 79 C CA -0.427 58.405 59.018 -0.309 0.000 1.717 79 C CB -1.006 26.541 27.740 -0.321 0.000 1.893 79 C HN 0.561 nan 8.230 nan 0.000 0.577 80 H N 0.304 119.309 119.070 -0.108 0.000 2.862 80 H HA -0.164 4.392 4.556 0.000 0.000 0.290 80 H C 0.082 175.382 175.328 -0.046 0.000 1.211 80 H CA 1.471 57.491 56.048 -0.047 0.000 1.140 80 H CB -2.076 27.665 29.762 -0.036 0.000 1.341 80 H HN 0.638 nan 8.280 nan 0.000 0.392 81 I N -2.917 117.645 120.570 -0.013 0.000 3.023 81 I HA 0.515 4.685 4.170 0.000 0.000 0.312 81 I C 0.488 176.604 176.117 -0.002 0.000 1.056 81 I CA -1.154 60.139 61.300 -0.011 0.000 1.033 81 I CB 1.671 39.631 38.000 -0.068 0.000 1.233 81 I HN -0.307 nan 8.210 nan 0.000 0.462 82 D N 1.209 121.627 120.400 0.031 0.000 2.378 82 D HA 0.154 4.794 4.640 0.000 0.000 0.238 82 D C -0.451 175.770 176.300 -0.132 0.000 1.180 82 D CA 0.556 54.605 54.000 0.081 0.000 0.895 82 D CB 0.415 41.257 40.800 0.070 0.000 1.192 82 D HN 0.497 nan 8.370 nan 0.000 0.438 83 H N 0.140 119.074 119.070 -0.228 0.000 2.496 83 H HA 0.277 4.833 4.556 0.000 0.000 0.342 83 H C -1.199 173.843 175.328 -0.477 0.000 1.170 83 H CA -1.268 54.445 56.048 -0.558 0.000 1.274 83 H CB 0.930 30.367 29.762 -0.542 0.000 1.538 83 H HN 0.222 nan 8.280 nan 0.000 0.542 84 P HA 0.070 nan 4.420 nan 0.000 0.279 84 P C -0.523 176.668 177.300 -0.182 0.000 1.237 84 P CA -0.056 62.861 63.100 -0.304 0.000 0.888 84 P CB 0.945 32.436 31.700 -0.348 0.000 1.324 90 C N 3.171 121.743 119.300 -1.213 0.000 2.627 90 C HA 0.305 4.765 4.460 0.000 0.000 0.404 90 C C 0.764 175.594 174.990 -0.267 0.000 1.340 90 C CA 0.240 58.724 59.018 -0.890 0.000 1.758 90 C CB -1.105 25.851 27.740 -1.308 0.000 2.501 90 C HN 0.572 nan 8.230 nan 0.000 0.588 91 D N 4.085 124.407 120.400 -0.130 0.000 2.340 91 D HA -0.011 4.629 4.640 0.000 0.000 0.220 91 D C 1.310 177.597 176.300 -0.022 0.000 1.039 91 D CA 0.504 54.478 54.000 -0.044 0.000 0.866 91 D CB -0.086 40.706 40.800 -0.014 0.000 0.913 91 D HN 0.669 nan 8.370 nan 0.000 0.523 92 L N -0.596 120.609 121.223 -0.031 0.000 2.467 92 L HA 0.136 4.476 4.340 0.000 0.000 0.213 92 L C 1.195 178.037 176.870 -0.046 0.000 1.053 92 L CA -0.345 54.490 54.840 -0.008 0.000 0.847 92 L CB -0.016 42.061 42.059 0.030 0.000 1.075 92 L HN -0.166 nan 8.230 nan 0.000 0.479 93 K N 1.005 121.374 120.400 -0.052 0.000 2.511 93 K HA 0.048 4.368 4.320 0.000 0.000 0.280 93 K C 1.082 177.651 176.600 -0.053 0.000 1.008 93 K CA 1.061 57.327 56.287 -0.035 0.000 1.050 93 K CB 0.244 32.753 32.500 0.015 0.000 0.889 93 K HN 0.301 nan 8.250 nan 0.000 0.484 94 G N 2.909 111.650 108.800 -0.099 0.000 2.212 94 G HA2 -0.298 3.662 3.960 0.000 0.000 0.266 94 G HA3 -0.298 3.662 3.960 0.000 0.000 0.266 94 G C -0.006 174.739 174.900 -0.259 0.000 0.978 94 G CA 0.799 45.819 45.100 -0.134 0.000 0.632 94 G HN 0.607 nan 8.290 nan 0.000 0.537 95 K N -1.306 118.919 120.400 -0.292 0.000 2.380 95 K HA 0.720 5.040 4.320 0.000 0.000 0.243 95 K C -0.911 175.318 176.600 -0.618 0.000 1.071 95 K CA -0.896 55.190 56.287 -0.335 0.000 0.942 95 K CB 1.062 33.509 32.500 -0.088 0.000 1.324 95 K HN 0.104 nan 8.250 nan 0.000 0.517 96 Y N -0.182 120.158 120.300 0.067 0.000 2.425 96 Y HA 0.359 4.909 4.550 0.000 0.000 0.344 96 Y C -0.556 175.416 175.900 0.120 0.000 0.969 96 Y CA -1.087 57.066 58.100 0.088 0.000 1.052 96 Y CB 1.932 40.428 38.460 0.059 0.000 1.215 96 Y HN 0.032 nan 8.280 nan 0.000 0.451 97 V N 2.998 123.093 119.914 0.302 0.000 2.459 97 V HA 0.402 4.522 4.120 0.000 0.000 0.295 97 V C -0.731 175.577 176.094 0.356 0.000 1.029 97 V CA -0.993 61.502 62.300 0.325 0.000 0.874 97 V CB 1.487 33.512 31.823 0.337 0.000 0.985 97 V HN 0.627 nan 8.190 nan 0.000 0.438 98 Q N 4.118 124.127 119.800 0.348 0.000 2.303 98 Q HA 0.625 4.965 4.340 0.000 0.000 0.257 98 Q C -0.797 175.400 176.000 0.328 0.000 0.941 98 Q CA 0.091 56.062 55.803 0.280 0.000 0.931 98 Q CB 1.629 30.491 28.738 0.206 0.000 1.215 98 Q HN 0.623 nan 8.270 nan 0.000 0.437 99 I N 4.143 124.786 120.570 0.121 0.000 2.465 99 I HA 0.384 4.554 4.170 0.000 0.000 0.291 99 I C -2.291 173.647 176.117 -0.298 0.000 1.014 99 I CA -2.664 58.469 61.300 -0.279 0.000 1.093 99 I CB 2.143 39.958 38.000 -0.309 0.000 1.267 99 I HN 0.317 nan 8.210 nan 0.000 0.431 100 P HA 0.025 nan 4.420 nan 0.000 0.261 100 P C 0.774 177.940 177.300 -0.224 0.000 1.183 100 P CA 0.330 63.261 63.100 -0.281 0.000 0.761 100 P CB 0.475 31.957 31.700 -0.363 0.000 0.785 101 T N 1.164 115.664 114.554 -0.089 0.000 2.778 101 T HA -0.197 4.153 4.350 0.000 0.000 0.269 101 T C 1.716 176.387 174.700 -0.049 0.000 1.050 101 T CA 2.311 64.381 62.100 -0.050 0.000 1.137 101 T CB -0.938 67.918 68.868 -0.020 0.000 0.860 101 T HN 0.586 nan 8.240 nan 0.000 0.468 102 T N -1.063 113.467 114.554 -0.040 0.000 2.977 102 T HA -0.075 4.275 4.350 0.000 0.000 0.271 102 T C 1.778 176.455 174.700 -0.038 0.000 1.105 102 T CA 0.997 63.090 62.100 -0.010 0.000 1.116 102 T CB -0.750 68.145 68.868 0.045 0.000 0.878 102 T HN 0.511 nan 8.240 nan 0.000 0.509 103 C N 0.887 120.104 119.300 -0.139 0.000 3.336 103 C HA 0.748 5.208 4.460 0.000 0.000 0.291 103 C C 2.624 177.493 174.990 -0.201 0.000 1.363 103 C CA -0.708 58.209 59.018 -0.168 0.000 1.737 103 C CB -0.860 26.709 27.740 -0.285 0.000 2.274 103 C HN 0.665 nan 8.230 nan 0.000 0.663 104 A N 2.324 125.055 122.820 -0.149 0.000 2.259 104 A HA -0.147 4.173 4.320 0.000 0.000 0.212 104 A C 1.560 179.130 177.584 -0.023 0.000 1.178 104 A CA 1.502 53.509 52.037 -0.051 0.000 0.734 104 A CB -0.866 18.215 19.000 0.136 0.000 0.774 104 A HN 0.877 nan 8.150 nan 0.000 0.481 105 N N -1.500 117.179 118.700 -0.035 0.000 2.412 105 N HA 0.053 4.793 4.740 0.000 0.000 0.184 105 N C 0.109 175.602 175.510 -0.029 0.000 1.101 105 N CA 0.719 53.763 53.050 -0.011 0.000 0.881 105 N CB 0.192 38.680 38.487 0.002 0.000 0.969 105 N HN 0.194 nan 8.380 nan 0.000 0.459 106 D N -0.703 119.662 120.400 -0.059 0.000 2.968 106 D HA 0.242 4.882 4.640 0.000 0.000 0.301 106 D C -2.159 174.098 176.300 -0.072 0.000 1.226 106 D CA -2.074 51.914 54.000 -0.020 0.000 0.746 106 D CB 0.818 41.644 40.800 0.044 0.000 1.278 106 D HN -0.109 nan 8.370 nan 0.000 0.544 107 P HA -0.125 nan 4.420 nan 0.000 0.218 107 P C 1.622 178.825 177.300 -0.163 0.000 1.148 107 P CA 0.518 63.413 63.100 -0.343 0.000 0.822 107 P CB 0.471 31.656 31.700 -0.858 0.000 0.784 108 V N 0.078 119.905 119.914 -0.144 0.000 2.295 108 V HA -0.162 3.958 4.120 0.000 0.000 0.246 108 V C 2.614 178.708 176.094 -0.001 0.000 1.049 108 V CA 2.549 64.765 62.300 -0.140 0.000 1.024 108 V CB -1.874 29.767 31.823 -0.303 0.000 0.648 108 V HN 0.174 nan 8.190 nan 0.000 0.447 109 G N -1.287 107.633 108.800 0.200 0.000 2.421 109 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 109 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 109 G C 1.534 176.454 174.900 0.033 0.000 1.143 109 G CA 0.692 45.937 45.100 0.240 0.000 0.784 109 G HN 0.445 nan 8.290 nan 0.000 0.541 110 F N 2.753 122.613 119.950 -0.149 0.000 2.069 110 F HA -0.204 4.323 4.527 0.000 0.000 0.298 110 F C 3.102 178.688 175.800 -0.357 0.000 1.113 110 F CA 2.564 60.387 58.000 -0.296 0.000 1.214 110 F CB -0.591 38.158 39.000 -0.418 0.000 0.978 110 F HN 0.224 nan 8.300 nan 0.000 0.474 111 T N -1.069 113.380 114.554 -0.174 0.000 2.833 111 T HA -0.183 4.167 4.350 0.000 0.000 0.269 111 T C 2.114 176.763 174.700 -0.085 0.000 1.054 111 T CA 1.620 63.638 62.100 -0.136 0.000 1.135 111 T CB -0.949 68.011 68.868 0.152 0.000 0.869 111 T HN 0.402 nan 8.240 nan 0.000 0.466 112 L N -0.130 121.049 121.223 -0.073 0.000 2.093 112 L HA 0.084 4.424 4.340 0.000 0.000 0.208 112 L C 3.255 180.083 176.870 -0.071 0.000 1.085 112 L CA 1.233 56.058 54.840 -0.025 0.000 0.755 112 L CB -0.340 41.725 42.059 0.010 0.000 0.904 112 L HN 0.205 nan 8.230 nan 0.000 0.435 113 R N -0.821 119.569 120.500 -0.183 0.000 2.161 113 R HA 0.068 4.408 4.340 0.000 0.000 0.213 113 R C 0.441 176.590 176.300 -0.252 0.000 1.055 113 R CA 0.232 56.210 56.100 -0.203 0.000 0.996 113 R CB 0.118 30.283 30.300 -0.225 0.000 0.901 113 R HN 0.397 nan 8.270 nan 0.000 0.456 114 N N 0.115 118.555 118.700 -0.434 0.000 2.483 114 N HA 0.235 4.975 4.740 0.000 0.000 0.285 114 N C -0.770 174.832 175.510 0.152 0.000 1.210 114 N CA -0.098 52.779 53.050 -0.288 0.000 0.931 114 N CB 1.968 39.923 38.487 -0.887 0.000 1.220 114 N HN -0.199 nan 8.380 nan 0.000 0.542 115 T N 0.290 115.037 114.554 0.321 0.000 2.841 115 T HA 0.318 4.668 4.350 0.000 0.000 0.283 115 T C 0.035 174.922 174.700 0.311 0.000 1.000 115 T CA -0.531 61.753 62.100 0.305 0.000 0.977 115 T CB 1.751 70.709 68.868 0.150 0.000 0.979 115 T HN 0.062 nan 8.240 nan 0.000 0.446 116 V N 2.277 122.206 119.914 0.024 0.000 2.530 116 V HA 0.156 4.276 4.120 0.000 0.000 0.282 116 V C 0.942 176.987 176.094 -0.082 0.000 1.048 116 V CA -0.850 61.295 62.300 -0.257 0.000 0.997 116 V CB 0.955 32.527 31.823 -0.418 0.000 0.987 116 V HN 1.134 nan 8.190 nan 0.000 0.477 117 C N 5.882 125.148 119.300 -0.058 0.000 2.627 117 C HA 0.161 4.621 4.460 0.000 0.000 0.404 117 C C 2.253 177.219 174.990 -0.040 0.000 1.340 117 C CA 0.339 59.348 59.018 -0.015 0.000 1.758 117 C CB -0.259 27.486 27.740 0.008 0.000 2.501 117 C HN 1.138 nan 8.230 nan 0.000 0.588 118 T N 3.121 117.661 114.554 -0.024 0.000 2.849 118 T HA -0.135 4.215 4.350 0.000 0.000 0.270 118 T C 1.436 176.122 174.700 -0.023 0.000 1.066 118 T CA 2.042 64.126 62.100 -0.026 0.000 1.130 118 T CB -0.323 68.537 68.868 -0.014 0.000 0.864 118 T HN 0.618 nan 8.240 nan 0.000 0.481 119 V N 1.764 121.669 119.914 -0.014 0.000 2.256 119 V HA -0.072 4.048 4.120 0.000 0.000 0.240 119 V C 3.243 179.329 176.094 -0.013 0.000 1.036 119 V CA 1.487 63.781 62.300 -0.010 0.000 1.008 119 V CB -0.867 30.955 31.823 -0.002 0.000 0.648 119 V HN 0.887 nan 8.190 nan 0.000 0.453 120 C N 0.072 119.364 119.300 -0.012 0.000 2.696 120 C HA 0.585 5.045 4.460 0.000 0.000 0.264 120 C C 2.037 177.008 174.990 -0.031 0.000 1.288 120 C CA -0.172 58.839 59.018 -0.012 0.000 1.717 120 C CB -0.530 27.212 27.740 0.003 0.000 1.893 120 C HN 0.990 nan 8.230 nan 0.000 0.577 121 G N 0.832 109.597 108.800 -0.057 0.000 2.162 121 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 121 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 121 G C -0.084 174.719 174.900 -0.162 0.000 0.976 121 G CA 0.761 45.798 45.100 -0.105 0.000 0.655 121 G HN 0.625 nan 8.290 nan 0.000 0.533 122 M N -1.108 118.429 119.600 -0.105 0.000 2.573 122 M HA 0.550 5.030 4.480 0.000 0.000 0.309 122 M C 0.094 176.357 176.300 -0.062 0.000 1.202 122 M CA -0.955 54.292 55.300 -0.089 0.000 0.975 122 M CB 0.998 33.624 32.600 0.043 0.000 1.600 122 M HN 0.149 nan 8.290 nan 0.000 0.479 123 W N 1.562 122.973 121.300 0.185 0.000 2.308 123 W HA 0.124 4.784 4.660 0.000 0.000 0.324 123 W C 0.267 176.928 176.519 0.238 0.000 1.387 123 W CA -0.154 57.337 57.345 0.244 0.000 1.250 123 W CB 0.015 29.712 29.460 0.395 0.000 1.257 123 W HN 0.353 nan 8.180 nan 0.000 0.554 124 K N 2.397 123.051 120.400 0.423 0.000 2.430 124 K HA 0.237 4.557 4.320 0.000 0.000 0.280 124 K C 0.945 177.698 176.600 0.255 0.000 1.063 124 K CA 1.505 57.944 56.287 0.254 0.000 1.071 124 K CB -0.044 32.567 32.500 0.184 0.000 0.899 124 K HN 0.675 nan 8.250 nan 0.000 0.473 125 G N 3.243 112.115 108.800 0.120 0.000 2.213 125 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 125 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 125 G C -0.348 174.380 174.900 -0.286 0.000 0.991 125 G CA -0.009 45.022 45.100 -0.116 0.000 0.629 125 G HN 0.534 nan 8.290 nan 0.000 0.517 126 Y N -0.094 120.341 120.300 0.224 0.000 2.490 126 Y HA 0.510 5.060 4.550 0.000 0.000 0.346 126 Y C 1.273 177.304 175.900 0.220 0.000 1.023 126 Y CA -0.060 58.178 58.100 0.230 0.000 1.142 126 Y CB 1.148 39.796 38.460 0.314 0.000 1.126 126 Y HN 0.955 nan 8.280 nan 0.000 0.647 127 G N -0.746 108.199 108.800 0.242 0.000 2.481 127 G HA2 -0.274 3.686 3.960 0.000 0.000 0.200 127 G HA3 -0.274 3.686 3.960 0.000 0.000 0.200 127 G C 0.227 175.205 174.900 0.130 0.000 1.012 127 G CA -0.419 44.790 45.100 0.183 0.000 0.676 127 G HN 0.558 nan 8.290 nan 0.000 0.488 128 C N 2.655 122.041 119.300 0.143 0.000 2.634 128 C HA 0.581 5.041 4.460 0.000 0.000 0.418 128 C C 1.649 176.676 174.990 0.062 0.000 1.373 128 C CA 1.074 60.147 59.018 0.092 0.000 1.756 128 C CB -1.122 26.677 27.740 0.099 0.000 2.589 128 C HN 1.839 nan 8.230 nan 0.000 0.602 129 S N 0.000 115.726 115.700 0.044 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.219 58.200 0.031 0.000 1.107 129 S CB 0.000 63.215 63.200 0.025 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517